Hydrogen-Bonding Abilities for Phenols Assessed by Quantitative Analyses of Their Partition Coefficients Derived from Different Partitioning Systems

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We recently proposed a new hydrogen-accepting scale, SHA, on the basis of the heat of formation calculated by the conductor-like screening model (COSMO) method. In this work, the same approach was applied to a series of compounds with a common hydrogen-donor group. Thus the SHA values for monosubstituted phenols were calculated and used for correlating their log Poct values (Poct: 1-octanol/water partition coefficient) with log PCL (PCL: chloroform/water partition coefficient) and log PE (PE: butyl ether/water partition coefficient). It was demonstrated that the SHA parameter works effectively, providing excellent correlations whose physicochemical meanings are well rationalized in terms of hydrogen-bonding characteristics of the substituents.

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